Information card for entry 4034962

Structure parameters

• Formula: C41 H82 N12 O7 S
• Calculated formula: C41 H82 N12 O7 S
• SMILES: S=C(NC[C@@H](NC(=O)NC[C@@H](NC(=O)NC[C@@H](NC(=O)NC[C@@H](NC(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(C)C)C)CC(C)C)C(C)C)C)N[C@@H](CC(C)C)CCC(=O)NC
• Title of publication: Postelongation Strategy for the Introduction of Guanidinium Units in the Main Chain of Helical Oligourea Foldamers.
• Authors of publication: Pulka-Ziach, Karolina; Antunes, Stéphanie; Perdriau, Camille; Kauffmann, Brice; Pasco, Morgane; Douat, Céline; Guichard, Gilles
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 5
• Pages of publication: 2530 - 2541
• a: 9.6558 ± 0.0019 Å
• b: 20.213 ± 0.004 Å
• c: 14.022 ± 0.003 Å
• α: 90°
• β: 97.03 ± 0.03°
• γ: 90°
• Cell volume: 2716.1 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No